ChemFOnt: Showing chemical card for Glycyl-L-aspartic acid (CFc000232353)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:28 UTC

Chemfont ID

CFc000232353

Molecule Identification

Common Name

Glycyl-L-aspartic acid

Definition

Glycyl-Aspartate, also known as g-D dipeptide or gly-asp, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Glycyl-Aspartate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make glycyl-aspartate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Glycyl-Aspartate.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Glycyl-aspartic acid	Generator
g-D Dipeptide	HMDB
GD Dipeptide	HMDB
Gly-asp	HMDB
Glycine aspartate dipeptide	HMDB
Glycine-aspartate dipeptide	HMDB
Glycylaspartate	HMDB
L-Glycyl-L-aspartate	HMDB
2-[(2-Amino-1-hydroxyethylidene)amino]butanedioate	HMDB

Chemical Formula

C₆H₁₀N₂O₅

Average Molecular Weight

190.154

Monoisotopic Molecular Weight

190.05897144

IUPAC Name

2-(2-aminoacetamido)butanedioic acid

Traditional Name

2-(2-aminoacetamido)butanedioic acid

CAS Registry Number

Not Available

SMILES

NCC(=O)NC(CC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)

InChI Key

SCCPDJAQCXWPTF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Aspartic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Carboxylic acid
Organonitrogen compound
Organic oxygen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	26.9 g/L	ALOGPS
logP	-3.5	ALOGPS
logP	-4.7	ChemAxon
logS	-0.85	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	8.14	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.34 m³·mol⁻¹	ChemAxon
Polarizability	16.58 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0028837

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111876

KNApSAcK ID

Not Available

Chemspider ID

240419

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

273261

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Glycyl-L-aspartic acid (CFc000232353)

MOL for CFc000232353 (Glycyl-L-aspartic acid)

3D MOL for CFc000232353 (Glycyl-L-aspartic acid)

3D SDF for CFc000232353 (Glycyl-L-aspartic acid)

3D-SDF for CFc000232353 (Glycyl-L-aspartic acid)

PDB for CFc000232353 (Glycyl-L-aspartic acid)

3D PDB for CFc000232353 (Glycyl-L-aspartic acid)

SMILES for CFc000232353 (Glycyl-L-aspartic acid)

INCHI for CFc000232353 (Glycyl-L-aspartic acid)

Structure for CFc000232353 (Glycyl-L-aspartic acid)

3D Structure for CFc000232353 (Glycyl-L-aspartic acid)